TALL OIL FATTY ACIDS, CERIUM SALT

General Information

Mainterm	TALL OIL FATTY ACIDS, CERIUM SALT
CAS Reg.No.(or other ID)	8030-72-6
Regnum	175.300

From www.fda.gov

Computed Descriptors

2D Structure
CID	90477081
IUPAC Name	4-carboxy-2,6-dihydroxyphenolate;cerium(3+)
InChI	InChI=1S/3C7H6O5.Ce/c38-4-1-3(7(11)12)2-5(9)6(4)10;/h31-2,8-10H,(H,11,12);/q;;;+3/p-3
InChI Key	KWTRJCQVQLPYAP-UHFFFAOYSA-K
Canonical SMILES	C1=C(C=C(C(=C1O)[O-])O)C(=O)O.C1=C(C=C(C(=C1O)[O-])O)C(=O)O.C1=C(C=C(C(=C1O)[O-])O)C(=O)O.[Ce+3]
Molecular Formula	C21H15CeO15

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	647.452
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	3
Complexity	169.0
CACTVS Substructure Key Fingerprint	A A A D c c B 4 P A A A A A A A A A A A A A g A A A A A A A A A A A A w Y M A A A A A A A A A B U A A A G g A A C A A A D A S A m A A w D o A A A g C I A i D S C A A C A A A k I A A A i A E G i M g J J z K C F R K A c Q E l w B U J m Y f K 7 D T O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area	303.0
Monoisotopic Mass	646.947
Exact Mass	646.947
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	37
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Hydroxybenzoic acid derivatives
Direct Parent	Gallic acid and derivatives
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids Organic oxides Benzoic acids Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Resorcinols Benzoyl derivatives Phenoxides Organic cations Carboxylic acids Organic salts
Molecular Framework	Not available
Substituents	Gallic acid or derivatives - Benzoic acid - Benzoyl - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Phenoxide - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

From ClassyFire